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CHEMSTAR-ZINC04016553

 MMsINC code: MMs01087570
Type: Neutral
Formula: C12H7N5O5
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H7N5O5/c18-16(19)8-3-1-7(2-4-8)13-9-5-6-10(17(20)21)12-11(9)14-22-15-12/h1-6,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.218 g/mol  logS: -5.04031  SlogP: 2.7828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341219  Sterimol/B1: 2.097  Sterimol/B2: 3.51107  Sterimol/B3: 4.4068
  Sterimol/B4: 4.78294  Sterimol/L: 15.3755 
 
 Surface and Volume Properties
  Accessible surface: 462.621  Positive charged surface: 182.184  Negative charged surface: 280.437  Volume: 231.875
  Hydrophobic surface: 192.07  Hydrophilic surface: 270.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.